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ENAMINE-ZINC03231470

 MMsINC code: MMs01319342
Type: Ionized
Formula: C23H31N2O2S+
SMILES:   S(CC(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C)c1cc(ccc1C)C
InChI:   InChI=1/C23H30N2O2S/c1-17-9-10-18(2)21(15-17)28-16-22(26)24-19(3)23(20-7-5-4-6-8-20)25-11-13-27-14-12-25/h4-10,15,19,23H,11-14,16H2,1-3H3,(H,24,26)/p+1/t19-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.579 g/mol  logS: -5.47333  SlogP: 2.65214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806508  Sterimol/B1: 2.81522  Sterimol/B2: 2.94849  Sterimol/B3: 5.28862
  Sterimol/B4: 8.31703  Sterimol/L: 17.9868 
 
 Surface and Volume Properties
  Accessible surface: 677.115  Positive charged surface: 479.623  Negative charged surface: 197.492  Volume: 415.75
  Hydrophobic surface: 585.908  Hydrophilic surface: 91.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs01319341
ENAMINE-ZINC03231470